Пролин

[455]

Здравствуйте!Помогите, пожалуйста разобраться.
Есть аминокислота пролин.В Gaussian вбиваю:

%Mem=1000MB
%RWF=E:\Лене\A1,2GB
#P RHF/STO-3G SCF=(Conver=3,VShift=500) Freq= Anharmonic

z

0 1
N 0 -0.034841 -0.679532 -1.092869
C 0 1.004729 0.005923 -0.329151
C 0 1.768569 -0.919537 0.596431
C 0 0.206126 1.089758 0.419291
O 0 2.976219 -0.865811 0.613371
C 0 -1.390251 -0.222943 -0.845188
C 0 -1.221421 0.523848 0.489861
H 0 0.024323 -1.712745 -0.915471
H 0 1.724609 0.494118 -1.029331
H 0 1.225520 -1.631178 1.257818
H 0 0.630427 1.333678 1.421691
H 0 0.185801 2.028138 -0.185688
H 0 -2.122901 -1.048154 -0.740315
H 0 -1.696981 0.484068 -1.649876
H 0 -1.998651 1.309478 0.644361
H 0 -1.281281 -0.189115 1.345061

532 nm

В итоге выдает ошибку, а в конце сохраненного файла пишет:

Leave Link 716 at Wed Dec 05 17:37:31 2007, MaxMem= 131072000 cpu: 1.0
(Enter C:\G03W\l106.exe)
NDeriv= 48 NFrqRd= 0 LFDDif= 0
NDeriv= 48 NFrqRd= 0 LFDDif= 0
Re-enter D2Numr: Normal Mode= 42 IStep= 2.
Mode 42 Symmetry 1
Maximum difference in off-diagonal FC elements:
I= 31 J= 13 Difference= 5.6632033880D-01
Max difference in off-diagonal FFC elements:
I= 13 J= 13 K= 31 Difference= 1.1858638757D+00
Max difference in off-diagonal Dipole 2nd derivative elements:
I= 3 J= 16 K= 9 Difference= 6.9577541336D-01
Max difference between analytic and numerical forces:
I= 2 Difference= 9.1984079116D-02
Largest difference between numerical and analytic second derivatives:
I= 7 J= 7 D= 1.291376493829D+00
Max difference between analytic and numerical dipole derivs:
I= 27 Difference= 5.2816456328D-01
Leave Link 106 at Wed Dec 05 17:39:05 2007, MaxMem= 131072000 cpu: 7.0
(Enter C:\G03W\l716.exe)
readwa-readm

В чем ошибся?Помогите,пожалуйста!Заранее спасибо!